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Pancake Bonding in pi-Stacked Trimers in a Salt of Tetrachloroquinone Anion

Molčanov, Krešimir; Mou, Zhongyu; Kertesz, Miklos; Kojić-Prodić, Biserka; Stalke, Dietmar; Demeshko, Serhiy; Šantić, Ana; Stilinović, Vladimir (2018) Pancake Bonding in pi-Stacked Trimers in a Salt of Tetrachloroquinone Anion. Chemistry - A European Journal, 24 . p. 8297. ISSN 0947-6539

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The crystal structure of [4-damp])2[Cl4Q]3 (4- damp=4-dimethylamino-N-methylpyridinium, Cl4Q=tetrachloroquinone) salt is built up from slipped columnar stacks of quinoid rings composed of closely bound trimers with the intra-trimer separation distance of 2.84 a and total charge of @2 whereas the inter-trimer distance is 3.59 a. The individual rings exhibit partial negative charges that are distributed unevenly among the three Cl4Qs in the trimer. The strong interactions within a trimer (Cl4Q)3 2@ have a partially covalent character with two-electron/multicentered bonding, that is extended over three rings, plausibly termed as “pancake bonding”. The electron pairing within this multicentre bond leads to the fact that the crystals are diamagnetic and act as insulators. The studies of the structure and nature of bonding are based on X-ray charge density analysis and density functional theory.

Item Type: Article
Additional Information: The work was financed by the Croatian Science Foundation (grant no. IP-2014-09-4079), and German-Croatian bilateral collaboration (DAAD/Croatian Ministry of Science and Education, grant for 2016/2017). We thank the U. S. National Science Foundation for its support of this research at Georgetown University (grant number CHE-1006702). Dr. Dyanne Cruickshank from Rigaku Oxford Diffraction Ltd. is gratefully acknowledged for diffraction measurements.
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Subjects: NATURAL SCIENCES > Chemistry > Physical Chemistry
Divisions: Division of Materials Chemistry
Division of Physical Chemistry
Project titleProject leaderProject codeProject type
Novi metal-organsi sustavi s oksalatnim i kinoidnim ligandima s podešenim svojstvima pogodnim za primjenu-NMOSBOQLWTPSFPKrešimir MolčanovIP-2014-09-4079HRZZ
Depositing User: Krešimir Molčanov
Date Deposited: 20 Nov 2019 15:01
DOI: 10.1002/chem.201800672

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